4-[4-[(E)-[(2,4-difluorophenyl)hydrazinylidene]methyl]-3-(4-hydroxyphenyl)pyrazol-1-yl]benzoic acid

C23H16F2N4O3 — CID 137250407

IUPAC4-[4-[(E)-[(2,4-difluorophenyl)hydrazinylidene]methyl]-3-(4-hydroxyphenyl)pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cc(/C=N/Nc3ccc(F)cc3F)c(-c3ccc(O)cc3)n2)cc1
InChIInChI=1S/C23H16F2N4O3/c24-17-5-10-21(20(25)11-17)27-26-12-16-13-29(18-6-1-15(2-7-18)23(31)32)28-22(16)14-3-8-19(30)9-4-14/h1-13,27,30H,(H,31,32)/b26-12+
InChIKeyHCMRCSOAOQIGFT-RPPGKUMJSA-N
MW434.40 g/mol
LogP4.67
Rot. Bonds6

About 4-[4-[(E)-[(2,4-difluorophenyl)hydrazinylidene]methyl]-3-(4-hydroxyphenyl)pyrazol-1-yl]benzoic acid

4-[4-[(E)-[(2,4-difluorophenyl)hydrazinylidene]methyl]-3-(4-hydroxyphenyl)pyrazol-1-yl]benzoic acid (PubChem CID 137250407) has the molecular formula C23H16F2N4O3 and a molecular weight of 434.40 g/mol. Its IUPAC name is 4-[4-[(E)-[(2,4-difluorophenyl)hydrazinylidene]methyl]-3-(4-hydroxyphenyl)pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(E)-[(2,4-difluorophenyl)hydrazinylidene]methyl]-3-(4-hydroxyphenyl)pyrazol-1-yl]benzoic acid
PubChem CID137250407
Molecular FormulaC23H16F2N4O3
Molecular Weight434.40 g/mol
Exact Mass434.12
IUPAC Name4-[4-[(E)-[(2,4-difluorophenyl)hydrazinylidene]methyl]-3-(4-hydroxyphenyl)pyrazol-1-yl]benzoic acid
SMILESO=C(O)c1ccc(-n2cc(/C=N/Nc3ccc(F)cc3F)c(-c3ccc(O)cc3)n2)cc1
InChIInChI=1S/C23H16F2N4O3/c24-17-5-10-21(20(25)11-17)27-26-12-16-13-29(18-6-1-15(2-7-18)23(31)32)28-22(16)14-3-8-19(30)9-4-14/h1-13,27,30H,(H,31,32)/b26-12+
InChIKeyHCMRCSOAOQIGFT-RPPGKUMJSA-N
XLogP4.67
TPSA99.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.40
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]amino]benzoic acid
CID 2360654
4-({[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]carbonyl}amino)benzoic acid
CID 2360683
4-[4-(2-hydroxybenzoyl)-1H-pyrazol-1-yl]benzenecarboxylic acid
CID 1478023
4-({[3-(4-methylphenyl)-1-phenyl-1H-pyrazol-4-yl]carbonyl}amino)benzoic acid
CID 1342167
4-{[(1,3-diphenyl-1H-pyrazol-4-yl)carbonyl]amino}benzoic acid
CID 1342784
4-({3-[3-(4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]acryloyl}amino)benzoic acid
CID 2173003
4-({[3-(4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]carbonyl}amino)benzoic acid
CID 2360916
3-[(2E)-2-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]benzoic acid
CID 9607665
(E)-3-[3-(4-fluorophenyl)-1-phenyl-pyrazol-4-yl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 57392482
(Z)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-(4-hydroxyanilino)prop-2-en-1-one
CID 127050793
(Z)-1-(1,3-diphenylpyrazol-4-yl)-3-(4-hydroxyanilino)prop-2-en-1-one
CID 127051687
4-[4-[(E)-[(2,4-dichlorophenyl)hydrazinylidene]methyl]-3-phenylpyrazol-1-yl]benzoic acid
CID 137633923

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-[(2,4-difluorophenyl)hydrazinylidene]methyl]-3-(4-hydroxyphenyl)pyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[4-[(E)-[(2,4-difluorophenyl)hydrazinylidene]methyl]-3-(4-hydroxyphenyl)pyrazol-1-yl]benzoic acid (CID 137250407) is 4-[4-[(E)-[(2,4-difluorophenyl)hydrazinylidene]methyl]-3-(4-hydroxyphenyl)pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[(E)-[(2,4-difluorophenyl)hydrazinylidene]methyl]-3-(4-hydroxyphenyl)pyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[(E)-[(2,4-difluorophenyl)hydrazinylidene]methyl]-3-(4-hydroxyphenyl)pyrazol-1-yl]benzoic acid is O=C(O)c1ccc(-n2cc(/C=N/Nc3ccc(F)cc3F)c(-c3ccc(O)cc3)n2)cc1.
What is the InChIKey of 4-[4-[(E)-[(2,4-difluorophenyl)hydrazinylidene]methyl]-3-(4-hydroxyphenyl)pyrazol-1-yl]benzoic acid?
The InChIKey is HCMRCSOAOQIGFT-RPPGKUMJSA-N. The full InChI is InChI=1S/C23H16F2N4O3/c24-17-5-10-21(20(25)11-17)27-26-12-16-13-29(18-6-1-15(2-7-18)23(31)32)28-22(16)14-3-8-19(30)9-4-14/h1-13,27,30H,(H,31,32)/b26-12+.
What are the key properties of 4-[4-[(E)-[(2,4-difluorophenyl)hydrazinylidene]methyl]-3-(4-hydroxyphenyl)pyrazol-1-yl]benzoic acid?
4-[4-[(E)-[(2,4-difluorophenyl)hydrazinylidene]methyl]-3-(4-hydroxyphenyl)pyrazol-1-yl]benzoic acid has a molecular weight of 434.40 g/mol, XLogP of 4.67, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-[(2,4-difluorophenyl)hydrazinylidene]methyl]-3-(4-hydroxyphenyl)pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 137250407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).